Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonances

simulation and design of electronic processing circuit for restaurants e-procurement system

the poor orientation of the restaurants toward the information technology has yet many unsolved issues in regards to the customers. one of these problems which lead the appeal list of later, and have a negative impact on the prestige of the restaurant is the case when the later does not respond on time to the customers’ needs, and which causes their dissatisfaction. this issue is really sensiti...

Resonances in the electronic excitation of molecular hydrogen.

Ab initio R-matrix scattering calculations are presented for electron-Hp collisions for energies up to 30 eV. Excitation from the ground state, X 'Xg+, to five accurately represented, low-lying electronic states, b 'Z " +, a 'Zg+, B 'Z,+, c'H " and C 'H " is explicitly considered. An attempt is made to rationalize the wealth of experimental data. Resonance structures similar to those assigned e...

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Random-phase approximation excitation energies from approximate equation-of-motion ring coupled-cluster doubles

The ground-state correlation energy calculated in the random-phase approximation (RPA) is known to be identical to that calculated using a subset of terms appearing in coupled-cluster theory with double excitations. In particular, this equivalence requires keeping only those terms that generate time-independent ring diagrams, in the Goldstone sense. Here I show that this equivalence extends to ...

Electronic excitation of H2O by low-energy electron impact.